Lumol

An extensible molecular simulation engine

Flexible

Using Lumol, you can run all kind of simulations: from proteins
molecular dynamics to Grand Canonical Monte Carlo adsorption in zeolites.

Extendable

Lumol is built around an extendable core, you easily add your own
simulation algorithms to the code: new potentials, new Monte Carlo
moves, new molecular dynamics integrators, …

Reliable

The code is continuously tested and developed using moderns
developement technics. It will never segfault or corrupt memory, and
any crash is considered as a bug.

Easy to use

Lumol provide ready to use command line tools with a nice input format,
and is extensively documented: from user manual to developer reference.

Installation

Lumol is in alpha state, but you can already try it and send us some
feedback so that we can improve it. Copy and paste the line below in
a terminal.

cargo install --git https://github.com/lumol-org/lumol

You will need a Rust compiler
and an internet connection. Next step is to try the examples from
the user
manual , and run your own simulations.

Getting help

We have a chat room
where you can ask your questions and get some help with the
code. Do not hesitate to come by and say hi!

Contributing

Lumol is open-source and distributed under the BSD license. The code
source is on github
, and we are open to contributions. Please come around on our chat room to discuss
how you can help, or just pick an
easy issue and send a pull-request!